Chemical Properties of Benzoic acid, 4-methoxy- (CAS 100-09-4)

InChI

InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)

InChI Key

ZEYHEAKUIGZSGI-UHFFFAOYSA-N

Formula

C8H8O3

SMILES

COc1ccc(C(=O)O)cc1

Molecular Weight¹

152.15

CAS

100-09-4

Other Names

• 4-Anisic acid
• 4-methoxybenzoic acid
• Anisic acid, para
• Draconic acid
• Kyselina 4-methoxybenzoova
• p-anisic acid
• p-methoxybenzoic acid

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_sub : Sublimation pressure (kPa).
• I_np : Non-polar retention indices.
• S°_gas : Molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7129		Relay (1.0) Calculated Property
ΔcH°solid	-3729.71 ± 0.75	kJ/mol	NIST
ΔfG°	-329.65	kJ/mol	Joback Calculated Property
ΔfH°gas	-451.90 ± 1.40	kJ/mol	NIST
ΔfH°solid	-561.70 ± 1.30	kJ/mol	NIST
ΔfusH°	28.97	kJ/mol	Thermodynamic Study of 4-n-Alkyloxybenzoic Acids
ΔsubH°	[109.80; 111.60]	kJ/mol
ΔsubH°	111.60 ± 0.60	kJ/mol	NIST
ΔsubH°	109.80 ± 0.60	kJ/mol	NIST
ΔsubH°	109.80	kJ/mol	NIST
ΔvapH°	92.00	kJ/mol	NIST
IE	9.00 ± 0.20	eV	NIST
log10WS	-2.46		Aq. Solubility Prediction
logPoct/wat	1.393		Crippen Calculated Property
McVol	113.130	ml/mol	McGowan Calculated Property
Pc	3916.03	kPa	Joback Calculated Property
Inp	[1396.00; 1453.00]
Inp	1441.00		NIST
Inp	1451.00		NIST
Inp	1453.00		NIST
Inp	Outlier 1396.00		NIST
Inp	1441.00		NIST
Inp	1453.00		NIST
Inp	1451.00		NIST
S°gas	413.00	J/mol×K	NIST
Tboil	560.28	K	Relay (1.0) Calculated Property
Tc	774.08	K	Relay (1.0) Calculated Property
Tfus	[456.15; 457.80]	K
Tfus	457.57	K	Aq. Solubility Prediction
Tfus	456.15 ± 1.00	K	NIST
Tfus	456.75 ± 0.20	K	NIST
Tfus	457.80 ± 0.50	K	NIST
Tfus	457.00 ± 1.00	K	NIST
Vc	0.413	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[260.14; 311.91]	J/mol×K	[582.23; 808.63]
Cp,gas	260.14	J/mol×K	582.23	Joback Calculated Property
Cp,gas	270.34	J/mol×K	619.96	Joback Calculated Property
Cp,gas	279.89	J/mol×K	657.70	Joback Calculated Property
Cp,gas	288.80	J/mol×K	695.43	Joback Calculated Property
Cp,gas	297.10	J/mol×K	733.16	Joback Calculated Property
Cp,gas	304.80	J/mol×K	770.89	Joback Calculated Property
Cp,gas	311.91	J/mol×K	808.63	Joback Calculated Property
Cp,solid	205.00	J/mol×K	323.00	NIST
η	[0.0002000; 0.0008918]	Pa×s	[401.69; 582.23]
η	0.0008918	Pa×s	401.69	Joback Calculated Property
η	0.0006373	Pa×s	431.78	Joback Calculated Property
η	0.0004758	Pa×s	461.87	Joback Calculated Property
η	0.0003682	Pa×s	491.96	Joback Calculated Property
η	0.0002934	Pa×s	522.05	Joback Calculated Property
η	0.0002397	Pa×s	552.14	Joback Calculated Property
η	0.0002000	Pa×s	582.23	Joback Calculated Property
ΔfusH	[28.33; 29.90]	kJ/mol	[455.60; 457.80]
ΔfusH	29.90	kJ/mol	455.60	NIST
ΔfusH	28.33	kJ/mol	456.70	NIST
ΔfusH	28.40	kJ/mol	457.80	NIST
ΔsubH	109.80 ± 0.60	kJ/mol	334.61	NIST
Psub	[1.17e-03; 0.05]	kPa	[363.30; 406.20]
Psub	1.17e-03	kPa	363.30	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	1.90e-03	kPa	368.20	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	3.53e-03	kPa	374.90	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	7.53e-03	kPa	383.20	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	8.50e-03	kPa	384.50	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.01	kPa	388.30	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.02	kPa	391.10	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.02	kPa	394.20	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.03	kPa	397.20	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.03	kPa	400.30	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.04	kPa	403.40	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.05	kPa	406.20	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods

Similar Compounds

Find more compounds similar to Benzoic acid, 4-methoxy-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
• Thermodynamic Study of 4-n-Alkyloxybenzoic Acids
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
These property values are available through the Cheméo API. A free account gives you an access key.